calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate

C10H24CaN2O12 — CID 71310219

IUPACcalcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate
SMILESN[C@@H](CCC(=O)[O-])C(=O)O.N[C@@H](CCC(=O)[O-])C(=O)O.O.O.O.O.[Ca+2]
InChIInChI=1S/2C5H9NO4.Ca.4H2O/c2*6-3(5(9)10)1-2-4(7)8;;;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;4*1H2/q;;+2;;;;/p-2/t2*3-;;;;;/m00...../s1
InChIKeyJEMRUFTULHBMAJ-GYDBBPQESA-L
MW404.38 g/mol
LogP-7.82
Rot. Bonds8

About calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate

calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate (PubChem CID 71310219) has the molecular formula C10H24CaN2O12 and a molecular weight of 404.38 g/mol. Its IUPAC name is calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate.

Molecular Properties

Compound Namecalcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate
PubChem CID71310219
Molecular FormulaC10H24CaN2O12
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Namecalcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate
SMILESN[C@@H](CCC(=O)[O-])C(=O)O.N[C@@H](CCC(=O)[O-])C(=O)O.O.O.O.O.[Ca+2]
InChIInChI=1S/2C5H9NO4.Ca.4H2O/c2*6-3(5(9)10)1-2-4(7)8;;;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;4*1H2/q;;+2;;;;/p-2/t2*3-;;;;;/m00...../s1
InChIKeyJEMRUFTULHBMAJ-GYDBBPQESA-L
XLogP-7.82
TPSA332.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 5-7.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

magnesium;(2S)-2-aminopentanedioate;(2S)-2-aminopentanedioic acid;tetrahydrate
CID 163198340
calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate
CID 91826886
strontium;(2S)-2-aminopentanedioate;pentahydrate
CID 172813696
strontium;(2R)-2-aminopentanedioate;hydrate
CID 141288425
calcium;bis((2S)-2-aminopentanedioate);hydride
CID 139033629
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
2-aminopentanedioic acid;hexahydrate
CID 173177476
(4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate
CID 131675934
sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate
CID 172856742
(2S)-2-aminopentanedioate;cadmium(2+)
CID 159859619
2-aminopentanedioic acid;hydrazine;hydrate
CID 174836274

Frequently Asked Questions

What is the IUPAC name of calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate?
The IUPAC name of calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate (CID 71310219) is calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate.
What is the SMILES notation for calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate?
The canonical SMILES for calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate is N[C@@H](CCC(=O)[O-])C(=O)O.N[C@@H](CCC(=O)[O-])C(=O)O.O.O.O.O.[Ca+2].
What is the InChIKey of calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate?
The InChIKey is JEMRUFTULHBMAJ-GYDBBPQESA-L. The full InChI is InChI=1S/2C5H9NO4.Ca.4H2O/c2*6-3(5(9)10)1-2-4(7)8;;;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;4*1H2/q;;+2;;;;/p-2/t2*3-;;;;;/m00...../s1.
What are the key properties of calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate?
calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate has a molecular weight of 404.38 g/mol, XLogP of -7.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate is sourced from PubChem (CID 71310219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).